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CAS 1869057-83-9 Alflutinib molecular structure lightbox
CAS RN: 1869057-83-9

Alflutinib

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250511 10mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1869057-83-9
  • Purity/Analytical Methods: >99.0%
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1869057-83-9 / N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide

Standard CAS: 1869057-83-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1869057-83-9
Multi CAS
No
Molecular Formula
C28H31F3N8O2
Molecular Weight
568.600000
Exact Mass
568.252207
SMILES
CN1C=C(C2=CC=CC=C21)C3=NC(=NC=C3)NC4=C(N=C(C(=C4)NC(=O)C=C)N(C)CCN(C)C)OCC(F)(F)F
InChI
InChI=1S/C28H31F3N8O2/c1-6-24(40)33-21-15-22(26(41-17-28(29,30)31)36-25(21)38(4)14-13-37(2)3)35-27-32-12-11-20(34-27)19-16-39(5)23-10-8-7-9-18(19)23/h6-12,15-16H,1,13-14,17H2,2-5H3,(H,33,40)(H,32,34,35)
InChIKey
GHKOONMJXNWOIW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
41
Aromatic heavy atom count
21
Fraction Csp3
0.29
Rotatable bonds
11
H-bond acceptors
9
H-bond donors
2
Molar refractivity
153.67
TPSA
100.44

LogP / Solubility

WLOGP
4.84
MLOGP
4.3
XLogP3
4.4
Consensus LogP
4.51
Log S (ESOL)
-6.07
Class (ESOL)
Insoluble
Log S (Ali)
-7.72
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.69
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.75

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

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